3-(cyclohexyloxy)-5-(2-(piperidin-4-yl)thiazol-5-yl)pyridin-2-amine

ID: ALA4785602

Chembl Id: CHEMBL4785602

PubChem CID: 162667877

Max Phase: Preclinical

Molecular Formula: C19H26N4OS

Molecular Weight: 358.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1

Standard InChI:  InChI=1S/C19H26N4OS/c20-18-16(24-15-4-2-1-3-5-15)10-14(11-22-18)17-12-23-19(25-17)13-6-8-21-9-7-13/h10-13,15,21H,1-9H2,(H2,20,22)

Standard InChI Key:  CICFKBGCTSMYPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785602

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.51

Molecular Weight (Monoisotopic): 358.1827

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 73.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 2.69

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.16

References

1. May-Dracka TL,Arduini R,Bertolotti-Ciarlet A,Bhisetti G,Brickelmaier M,Cahir-McFarland E,Enyedy I,Fontenot JD,Hesson T,Little K,Lyssikatos J,Marcotte D,McKee T,Murugan P,Patterson T,Peng H,Rushe M,Silvian L,Spilker K,Wu P,Xin Z,Burkly LC.  (2018)  Investigating small molecules to inhibit germinal center kinase-like kinase (GLK/MAP4K3) upstream of PKCθ phosphorylation: Potential therapy to modulate T cell dependent immunity.,  28  (10): [PMID:29636220] [10.1016/j.bmcl.2018.03.032]

Source

Source(1):

• Scientific Literature